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List of publications

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Articles

  1. Maen Salman and Trond Saue, Phys. Rev. A 108 (2023) 012808 [Electronic version] [arXiv]
    Calculating the many-potential vacuum polarization density of the Dirac equation in the finite-basis approximation
  2. Martin van Horn, Nanna List and Trond Saue, J. Chem. Phys. 158 (2023) 184103 [Electronic version] [ChemRxiv] [HAL]
    Transition Moments Beyond the Electric-Dipole Approximation: Visualization and Basis Set Requirements
  3. Ayaki Sunaga, Maen Salman and Trond Saue, J. Chem. Phys. 157 (2022) 164101 [Electronic version] [arXiv] [HAL*]
    4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
  4. Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen, Trond Saue, J. Chem. Phys. 157 (2022) 114106 [Electronic version] [arXiv] [HAL*]
    Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
  5. Martin van Horn, Trond Saue and Nanna Holmgaard List, J. Chem. Phys. 156 (2022) 0541131 [Electronic version] [ChemRxiv] [HAL*]
    Probing Chirality across the Electromagnetic Spectrum with the Full Semi-classical Light--Matter Interaction
  6. Ayaki Sunaga and Trond Saue, Molecular Physics (2021) e1974592 [Electronic version] [arXiv] [HAL*]
    Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects
  7. Diego Sorbelli, Paola Belanzoni, Trond Saue, and Leonardo Belpassi, PCCP 22 (2020) 26742 (2020 PCCP HOT Article) [Electronic version][HAL*]
    Ground and excited electronic states of AuH2 via detachment energies on AuH2− using state-of-the-art relativistic calculations
  8. Maen Salman and Trond Saue. Symmetry 12 (2020) 1121 [preprint][Electronic version][HAL*]
    Charge Conjugation Symmetry in the Finite Basis Approximation of the Dirac Equation
  9. Trond Saue, Radovan Bast, Andre Severo Pereira Gomes, Hans Jørgen Aagaard Jensen, Lucas Visscher, Ignacio Agustın Aucar, Roberto Di Remigio, Kenneth G. Dyall, Ephraim Eliav, Elke Faßhauer, Timo Fleig, Loıc Halbert, Erik Donovan Hedegård, Benjamin Helmich-Paris, Miroslav Iliaš, Christoph R. Jacob, Stefan Knecht, Jon K Laerdahl, Marta L. Vidal, Malaya K Nayak, Małgorzata Olejniczak, Jógvan Magnus Haugaard Olsen, Markus Pernpointner, Bruno Senjean, Avijit Shee, Ayaki Sunaga, Joost N. P. van Stralen, J. Chem. Phys. 152 (2020) 204104 (JCP Special Topic on Electronic Structure Software) [Electronic version][arXiv] [HAL*]
    : The DIRAC code for relativistic molecular calculations
  10. Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn, Trond Saue, J. Chem. Phys. 152 (2020) 184110, [Electronic version][arXiv][HAL*]
    Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: Lessons from relativistic theory
  11. L. F. Pašteka, T. Helgaker, T. Saue, D. Sundholm, H.-J. Werner, M. Hasanbulli, J. Major and P. Schwerdtfeger, Mol. Phys. 118 (2020) e1730989 (special issue for Jurgen Gauss) [Electronic version][HAL*]
    Atoms and molecules in soft confinement potentials
  12. Avijit Shee, Trond Saue, Lucas Visscher and André Severo Pereira Gomes, J. Chem. Phys., 149 (2018) 174113 [Electronic version] [HAL*]:
    Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states
  13. Stefan Knecht, Hans Jørgen Aa. Jensen and Trond Saue, Nature Chemistry 11 (2018) 40 [Electronic version] [HAL*]:
    Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond
  14. Nidal Saleh, Radovan Bast, Nicolas Vanthuyne, Christian Roussel, Trond Saue, Benoît Darquié and Jeanne Crassous, Chirality 30 (2017) 147 [Electronic version] [HAL*]:
    An oxorhenium complex bearing a chiral cyclohexane-1-olato-2-thiolato ligand: Synthesis, stereochemistry, and theoretical study of parity violation vibrational frequency shifts
  15. Trond Saue and Emmanuel Fromager, Mol. Phys. 115 (2017) 1 [Electronic version] [HAL*]:
    Foreword for the special issue of Molecular Physics in honour of Hans Jørgen Aagaard Jensen
  16. Avijit Shee, Lucas Visscher and Trond Saue, J. Chem. Phys. 145 (2016) 184107 [Electronic version] [HAL*]:
    Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling
  17. Adel Almoukhalalati, Stefan Knecht, Hans Jørgen Aagaard Jensen, Kenneth G. Dyall and Trond Saue, J. Chem. Phys. 145 (2016) 074104 (2016 Editors' Choice article) [Electronic version] [HAL*]:
    Electron correlation within the relativistic no-pair approximation
  18. Nanna Holmgaard List, Trond Saue and Patrick Norman, Mol. Phys. 115 (2016) 63 [Electronic version] [HAL*]:
    Rotationally averaged linear absorption spectra beyond the electric-dipole approximation
  19. Adel Almoukhalalati, Avijit Shee and Trond Saue, PCCP 18 (2016) 15406 [Electronic version] [HAL*]:
    Nuclear size effects in vibrational spectra
  20. Thomas Fransson, Trond Saue and Patrick Norman, J. Chem. Theory Comput. 12 (2016) 2324 [Electronic version] [HAL]:
    Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins
  21. Christopher South, Avijit Shee, Debashis Mukherjee, Angela Wilson and Trond Saue, PCCP 18 (2016) 21010 [Electronic version] [HAL*]:
    4-component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2
  22. Nanna Homgaard List, Joanna Kauczor, Trond Saue, Hans Jørgen Aagaard Jensen and Patrick Norman, J. Chem. Phys. 142 (2015) 244111 [Electronic version] [HAL]:
    Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
  23. Avijit Shee, Stefan Knecht and Trond Saue, Phys. Chem. Chem. Phys. 17 (2015) 10978 [Electronic version] [HAL]:
    A Theoretical Benchmark Study of the Spectroscopic Constants of the Very Heavy Rare Gas Dimers
  24. Roberto Di Remigio, Radovan Bast, Luca Frediani and Trond Saue, J. Phys. Chem. 119 (2014) 5061 [Electronic version] [HAL*]:
    4-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po)
  25. Michael Wormit, Małgorzata Olejniczak, Anna-Lena Deppenmeier, Anastasia Borschevsky, Trond Saue and Peter Schwerdtfeger,
    Phys. Chem. Chem. Phys. 16 (2014) 17043 [Electronic version] [Correction] [HAL]:
    Strong enhancement of parity violation effects in chiral uranium compounds
  26. Erik Donovan Hedegård, Stefan Knecht, Ulf Ryde, Jacob Kongsted and Trond Saue, Phys. Chem. Chem. Phys. 16 (2014) 4853 [Electronic version] [HAL*]:
    Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates
  27. K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekström, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernández, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Hättig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenæs, S. Høst, I.-M. Høyvik, M. F. Iozzi, B. Jansík, H. J. Aa. Jensen, D. Jonsson, P. Jørgensen, J. Kauczor, S. Kirpekar, T. Kjærgaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnæs, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. V. Rybkin, P. Sałek, C. C. M. Samson, A. Sánchez de Merás, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thøgersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski, and Hans Ågren, WIREs Comput. Mol. Sci. 4 (2014) 269 [Electronic version] [HAL*]:
    The Dalton quantum chemistry program system
  28. Miroslav Iliaš, Hans Jørgen Aa. Jensen, Radovan Bast and Trond Saue, Mol. Phys. 111 (2013) 1373 (Special Issue in Honour of Trygve Helgaker) [Electronic version] [HAL*]:
    Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory
  29. Nidal M. Saleh, Samia Zrig, Thierry Roisnel, Laure Guy, Radovan Bast, Trond Saue, Benoît Darquié and Jeanne Crassous, Phys. Chem. Chem. Phys. 15 (2013) 10952 [Electronic version] [HAL*]:
    A chiral rhenium complex displaying high parity violation effects: synthesis and stereochemical characterization by VCD spectroscopy and quantum chemical calculations
  30. David Sulzer, Patrick Norman and Trond Saue, Mol. Phys. 110 (2012) 2535 (Special Issue in Honour of Peter R. Taylor) [Electronic version] [HAL]:
    Atomic C6 Dispersion Coefficients: A Four-Component Relativistic Kohn-Sham Study
  31. Libor Veis, Jakub Višňák, Timo Fleig, Trond Saue, Lucas Visscher and Jiří; Pittner, Phys. Rev. A 85 (2012) 030304(R) [Electronic version] [HAL*]:
    Relativistic quantum chemistry on quantum computers
  32. Małgorzata Olejniczak, Radovan Bast, Trond Saue, and Magdalena Pecul, J. Chem. Phys. 136 (2012) 014108 [Electronic version][Erratum] [HAL*]:
    A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis
  33. Trond Saue, ChemPhysChem 12 (2011) 3077 [Electronic version] [HAL]:
    Relativistic Hamiltonians for chemistry: a primer
  34. Stefan Knecht and Trond Saue, Chem. Phys. 401 (2012) 10 [Electronic version] [HAL*]:
    Nuclear size effects in rotational spectra: A tale with a twist
  35. David Sulzer, Małgorzata Olejniczak, Radovan Bast and Trond Saue, Phys. Chem. Chem. Phys., 13 (2011) 20682 [Electronic version] [HAL]:
    4-Component relativistic magnetically induced current density using London atomic orbitals
  36. J.-B. Rota, S. Knecht, T. Fleig, D. Ganyushin, T. Saue, F. Neese and H. Bolvin, J. Chem. Phys. 135 (2011) 114106 [Electronic version] [HAL*]:
    Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods
  37. Ossama Kullie and Trond Saue, Chem. Phys. 395 (2011) 54 [Electronic version] [HAL]:
    Range-separated density functional theory: a 4-component relativistic study of the rare gas dimers He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2
  38. Stefan Knecht, Samuel Fux, Robert van Meer, Lucas Visscher, Markus Reiher and Trond Saue, Theor. Chem. Acc. 129 (2011) 631 [Electronic version] [HAL*]:
    Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury
  39. Radovan Bast, Anton Koers, André Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, Peter Schwerdtfeger and Trond Saue, Phys. Chem. Chem. Phys. 13 (2011) 854 [Electronic version ] [HAL*]:
    Analysis of parity violation in chiral molecules
  40. Benoît Darquié, Clara Stoeffler, Alexander Shelkovnikov, Christophe Daussy, Anne Amy-Klein, Christian Chardonnet, Samia Zrig, Laure Guy, Jeanne Crassous, Pascale Soulard, Pierre Asselin, Thérèse R. Huet, Peter Schwerdtfeger, Radovan Bast and Trond Saue, Chirality 22 (2010) 870 [Electronic version ] [HAL*]:
    Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy
  41. Andre Severo Pereira Gomes, Lucas Visscher, Hélène Bolvin, Trond Saue, Stefan Knecht, Timo Fleig, and Ephraim Eliav, J. Chem. Phys. 133 (2010) 064305 [Electronic version ] [HAL*]:
    The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies
  42. Sebastien Villaume, Trond Saue and Patrick Norman, J. Chem. Phys. 133 (2010) 064105 [Electronic version ] [HAL*]:
    Linear Complex Polarization Propagator in a Four-Component Kohn-Sham Framework
  43. Detlev Figgen, Trond Saue and Peter Schwerdtfeger, J. Chem. Phys. 132 (2010) 234310 [Electronic version ] [HAL*]:
    Relativistic Four- and Two-Component Calculations of Parity Violation Effects in Chiral Tungsten Molecules of the Form NWXYZ (X, Y, Z = H, F, Cl, Br or I)
  44. Frederic De Montigny, Radovan Bast, Andre Severo Pereira Gomes, Guillaume Pilet, Nicolas Vanthuyne, Christian Roussel, Laure Guy, Peter Schwerdtfeger, Trond Saue and Jeanne Crassous, Phys. Chem. Chem. Phys. 12 (2010) 8792 [Electronic version ] [HAL]:
    Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study
  45. Miroslav Iliaš, Trond Saue, Thomas Enevoldsen and Hans Jørgen Aa. Jensen, J. Chem. Phys. 131 (2009) 124119 [Electronic version ]:
    Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory
  46. Jetze Sikkema, Lucas Visscher, Trond Saue and Miroslav Iliaš, J. Chem. Phys. 131 (2009) 124116 [Electronic version ]:
    The molecular mean-field approach for correlated relativistic calculations
  47. Radovan Bast, Hans Jørgen Aa. Jensen and Trond Saue, Int. J. Quant. Chem. 109 (2009) 2091 [Electronic version ]:
    Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization
  48. Radovan Bast, Jonas Jusélius and Trond Saue, Chemical Physics 356 (2009) 187 [Electronic version ]:
    4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds
  49. Radovan Bast, Trond Saue, Johan Henriksson and Patrick Norman, J. Chem. Phys. 130 (2009) 024109 [Electronic version ]:
    Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn-Sham density functional level
  50. Shigeyoshi Yamamoto, Hiroshi Tatewaki, and Trond Saue, J. Chem. Phys. 129 (2008) 244505 [Electronic version ] [HAL*]:
    Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study
  51. Radovan Bast, Andreas Heßelmann, Pawel Salek, Trygve Helgaker and Trond Saue, ChemPhysChem 9 (2008) 445 [Electronic version ]:
    Static and Frequency-Dependent Dipole-Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study
  52. Johan Henriksson, Trond Saue and Patrick Norman, J. Chem. Phys. 128 (2008) 024105 [Electronic version ] [HAL*]:
    Quadratic response functions in the relativistic four-component Kohn-Sham approximation
  53. Christian Thierfelder, Peter Schwerdtfeger and Trond Saue, Phys. Rev. A 76 (2007) 034502 [Electronic version ]:
    63Cu and 197Au nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange
  54. V. Weijo, R. Bast, P. Manninen, T. Saue and J. Vaara, J. Chem. Phys. 126 (2007) 074107 [Electronic version ] :
    Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters
  55. M. Iliaš and T. Saue , J. Chem. Phys. 126 (2007) 064102 [Electronic version ] [HAL*] :
    An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
  56. R. Bast, P. Schwerdtfeger and T. Saue, J. Chem. Phys. 125 (2006) 064504 [Electronic version ] :
    Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study
  57. S. Dubillard, J.-B. Rota, T. Saue and K.Fægri, J. Chem. Phys. 124 (2006) 154307 [Electronic version ] :
    Bonding analysis using localized relativistic orbitals: Water, the ultrarelativistic case and the heavy homologues H2X (X=Te, Po, eka-Po)
  58. N. Gaston, P. Schwerdtfeger, T Saue and J. Greif, J. Chem. Phys. 124 (2006) 044304 [Electronic version ] :
    The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory
  59. C. Gourlaouen, J.-P. Piquemal, T. Saue and O. Parisel, J. Comp. Chem. 27 (2006) 142 [Electronic version ] [HAL]:
    Revisiting the geometry of nd10 (n+1)s0 [M(H2O)] p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)
  60. P. Schwerdtfeger, R. Bast, M. C. L. Gerry, C. Jacob, M. Jansen, V. Kellö, A. V. Mudring, A. J. Sadlej, T. Saue and T. Söhnel and F. E. Wagner, J. Chem. Phys. , 122 (2005) 124317 [Electronic version ] :
    The quadrupole moment of the 3/2+ nuclear ground state of the 197Au from electric field gradient relativistic coupled cluster and density functional theory of small molecules and the solid state
  61. J. Crassous, C. Chardonnet, T. Saue and P. Schwerdtfeger, Org. Biomol. Chem., 3 (2005) 13 [Electronic version ] :
    Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy,
  62. T. Saue, Adv. Quantum Chem., 48 (2005) 383 [Electronic version ] :
    Spin-interactions and the non-relativistic limit of electrodynamics,
  63. P. Schwerdtfeger, T. Saue, J. N. P. van Stralen and L. Visscher, Phys. Rev. A, 71 (2005) 012103 [Electronic version ] :
    Relativistic Second-Order Many-Body and Density Functional Calculations for the Parity-Violation in the C-F stretching Mode of CHFClBr
  64. K. Ellingsen, T. Saue, C. Pouchan and O. Gropen, Chem. Phys. 311 (2005) 35 [Electronic version ] :
    An ab initio study of the electronic spectrum of Zn2 including spin-orbit coupling,
  65. P. Salek, T. Helgaker and T. Saue, Chem. Phys. 311 (2005) 187 [Electronic version ] :
    Linear response at the 4-component relativistic density functional level: Application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2,
  66. M. Pecul, T. Saue, K. Ruud and A. Rizzo, J. Chem. Phys. 121 (2004) 3051 [Electronic version ] :
    Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study
  67. O. Fossgaard, O. Gropen, E. Eliav and T. Saue, J. Chem. Phys. 119 (2003) 9355 [Electronic version ] :
    Bonding in the homologous series CsAu, CsAg and CsCu studied at the 4-component density functional theory and coupled cluster levels
  68. O. Fossgaard, O. Gropen, M. Corral Valero and T. Saue, J. Chem. Phys. 118(2003) 10418 [Electronic version ] :
    On the performance of four-component relativistic density functional theory:
    Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br and I),
  69. T. Saue and H. J. Aa. Jensen: J. Chem. Phys. 118 (2003) 522 [Electronic version ] :
    Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers
  70. T. Saue and T. Helgaker, J. Comp. Chem. 23 (2002) 814 [Electronic version ] :
    Four-component relativistic Kohn-Sham theory
  71. K.Fægri and T.Saue, J. Chem. Phys. 115 (2001) 2456 [Electronic version ] :
    Diatomic molecules between very heavy elements of group 13 and group 17 -- a study of relativistic effects on bonding.
  72. L. Visscher and T. Saue, J. Chem. Phys. 113(2000) 3996 [Electronic version ] :
    Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation
  73. K. Ellingsen, T. Matila, T. Saue, H. Aksela, O. Gropen: , Phys. Rev. A.,62(2000) 032502 [Electronic version ] :
    Fully relativistic configuration interaction calculations on the vibrational and electronic structure of the 2p-1→3p (π,σ)-2 normal Auger electron spectrum of HCl
  74. T. Saue and H. J. Aa. Jensen, J. Chem. Phys. 111(1999) 6211 [Electronic version ] :
    Quaternion symmetry in relativistic molecular calculations: The Dirac-Hartree-Fock method
  75. T. Matila, K. Ellingsen, T. Saue, H. Aksela, O. Gropen, Phys. Rev. A 61 (2000) 32712 [Electronic version ] :
    Vibrational and Electronic Structure of the 3d-1→4p (π,σ)-2 Normal Auger Spectrum of HBr Studied by Fully Relativistic Configuration Interaction Calculations
  76. T. Enevoldsen, L. Visscher, T. Saue, H. J. Aa. Jensen,and J. Oddershede, J. Chem. Phys.,112(2000) 3493 [Electronic version ] :
    Relativistic four-component calculations of indirect nuclear spin-spin couplings in XH4 (X = C,Si,Ge,Sn, Pb) and Pb(CH3)3H
  77. L. Visscher, T. Enevoldsen, T. Saue, H. - J. Aa. Jensen and J. Oddershede, J. Comp. Chem. 20(1999) 1262 [Electronic version ] :
    Full four-component relativistic calculations of the NMR shielding and indirect spin-spin coupling tensors in the hydrogen halides
  78. G. Aucar, H. J. Aa. Jensen, T. Saue and L. Visscher, J. Chem. Phys. 110 (1999) 6208 [Electronic version ] :
    On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties
  79. N. Ismail, J.L. Heully, T. Saue, J. - P. Daudey and C. J. Marsden: Chem. Phys. Lett. 300(1999) 296 [Electronic version ] :
    Theoretical Studies of the Actinides. 1: Method Calibration for the UO22+ and PuO22+ ions
  80. J. K. Laerdahl, K. Faegri jr., L. Visscher and T. Saue, J. Chem. Phys.109(1998) 10806 [Electronic version ] :
    A fully relativistic Dirac-Hartree-Fock and MP2 study of the lanthanide and actinide contraction
  81. L. Visscher, T. Enevoldsen, T. Saue and J. Oddershede, J. Chem. Phys. 109(1998) 9677 [Electronic version ] :
    Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides
  82. K. Ruud, D. Jonsson, P. Norman, H. Ågren, T. Saue, H. J. Aa. Jensen, P. Dahle and T. Helgaker, J. Chem. Phys. 108(1998) 7973 [Electronic version ] :
    Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules
  83. L. Visscher, T. Saue and J. Oddershede, Chem. Phys. Lett. 274 (1997) 181 [Electronic version ] :
    The 4-Component Random Phase Approximation Method applied to the calculation of frequency dependent dipole polarizabilities
  84. M. Sjøvoll, H. Fagerli, O. Gropen, J. Almlöf, T. Saue, J. Olsen and T. U. Helgaker, J. Chem. Phys. 107(1997) 5496 [Electronic version ] :
    Extensive Relativistic Calculations on the palladium hydride molecule
  85. J. K. Lærdahl, T. Saue and K. Fægri jr, Theor. Chem. Acc. 97 (1997) 177 [Electronic version ] :
    Direct relativistic MP2: Properties of ground state CuF, AgF and AuF
  86. T. Saue, K. Fægri jr., T. Helgaker, and O. Gropen, Mol. Phys. 91 (1997) 937 [Electronic version ] :
    Principles of direct 4-component relativistic SCF: Applications to cesium auride
  87. J. K. Lærdahl, T. Saue, K. Fægri jr and H. M. Quiney, Phys. Rev. Lett. 79(1997) 1642 [Electronic version ] :
    Ab initio study of PT-odd interactions in thalliumfluoride
  88. H. M. Quiney, J. K. Lærdahl, K. Fægri jr. and T. Saue Phys. Rev. A 57(1998) 920 [Electronic version ] :
    Ab initio Dirac-Hartree-Fock calculations of chemical properties and PT-odd effects in thallium fluoride
  89. K. Ellingsen, T. Saue, H. Aksela and O. Gropen, Phys. Rev. A, 55 (1997) 2743 [Electronic version ] :
    Cl 2p-photoelectron spectrum of HCl studied by fully relativistic, self-consistent-field, and configuration-interaction calculations.
  90. T.Saue, K.Fægri and O.Gropen: Chem. Phys. Lett. 263 (1996) 360 [Electronic version ] :
    Relativistic effects on the bonding of heavy and superheavy hydrogen halides
  91. H. J. Aa. Jensen, K. G. Dyall, T. Saue, K. Fægri jr. , J. Chem. Phys. 104 (1996) 4083 [Electronic version ] :
    Relativistic 4-component Multi-Configurational Self-Consistent Field Theory for Molecules: Formalism
  92. L. Visscher, T. Saue, W. C. Nieuwpoort, K. Fægri jr., O. Gropen, J. Chem. Phys. 99 (1993) 6704 [Electronic version ] :
    The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states

Books and book chapters

  1. Patrick Norman, Kenneth Ruud, Trond Saue: "Principles and Practices of Molecular Properties: Theory, Modeling and Simulations", [Electronic version] [HAL]
    Wiley, (2018), 480 pages, ISBN: 978-0-470-72562-7
  2. Trond Saue: Relativistic Models for the Electronic Structure of Atoms and Molecules [Electronic version]:
    in Bjôrn Engquist (editor): "Encyclopedia of Applied and Computational Mathematics", Springer Berlin Heidelberg (2015) 1242-1247
  3. Trond Saue and Lucas Visscher: Relativistic all-electron approaches to the study of f element chemistry [Electronic version]
    in M. Dolg (editor): "Computational methods in lanthanide and actinide chemistry", Wiley 2015
  4. T. Saue and L. Visscher: Four-component electronic structure methods for molecules [Electronic version]
    in S. Wilson and U. Kaldor (eds.): ``Theoretical chemistry and physics of heavy and superheavy elements'',
    Kluwer, Dordrecht 2003
  5. T. Saue: Post Dirac-Hartree-Fock Methods - Properties [Electronic version]
    in P. Schwerdtfeger (ed.): Relativistic Electronic Structure Theory. Part 1. Fundamentals
    Elsevier, Amsterdam 2002
  6. T. Saue and H. J. Aa. Jensen: Quaternion symmetry of the Dirac equation [Electronic version]
    in M. Defrancheschi and C. le Bris (eds.): "Mathematical models and methods for ab initio quantum chemistry",
    Lecture Notes in Chemistry, Springer, Berlin, 2000.